Task 38585409

Name PFKFB3_A33_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND3563_1
Workunit 31548119
Created 21 Dec 2025, 13:24:14 UTC
Sent 21 Dec 2025, 13:24:16 UTC
Report deadline 26 Dec 2025, 13:24:16 UTC
Received 21 Dec 2025, 21:47:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 6 hours 4 min 32 sec
CPU time 6 hours 4 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.32 MB
Peak swap size 13.10 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:26:51 (10992): wrapper (7.9.26016): starting
07:26:51 (10992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
07:26:54 (10992): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:26:54 (10992): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\32\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\32\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:24:26 (10992): C:/Windows/system32/cmd.exe exited; CPU time 21872.062500
13:24:26 (10992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 307090117 bytes.
Dumping objects ->
{3835566} normal block at 0x0000021357B93C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000021357B93B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000021357B93A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000021357B93BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000021357B93D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000021359938C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000021357B94310, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835477} normal block at 0x0000021357B8DA20, 8 bytes long.
 Data: <   X    > 00 00 13 58 13 02 00 00 
{3834701} normal block at 0x0000021357B7B4B0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000021357B8CE40, 8 bytes long.
 Data: < &#234;&#198;W    > 10 EA C6 57 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021357B80650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021357B817F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021357B951B0, 16 bytes long.
 Data: <h\&#185;W            > 68 5C B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021357B95020, 16 bytes long.
 Data: <@\&#185;W            > 40 5C B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021357B90540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021357B94940, 16 bytes long.
 Data: < \&#185;W            > 18 5C B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021357B94FD0, 16 bytes long.
 Data: <&#240;[&#185;W            > F0 5B B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021357B94F30, 16 bytes long.
 Data: <&#200;[&#185;W            > C8 5B B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021357B94E40, 16 bytes long.
 Data: <&#160;[&#185;W            > A0 5B B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021357B7D8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021357B94B20, 16 bytes long.
 Data: <&#248;&#238;&#183;W            > F8 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021357B906C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021357B950C0, 16 bytes long.
 Data: <&#208;&#238;&#183;W            > D0 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021357B94D00, 16 bytes long.
 Data: <&#168;&#238;&#183;W            > A8 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021357B94AD0, 16 bytes long.
 Data: < &#238;&#183;W            > 80 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021357B94670, 16 bytes long.
 Data: <X&#238;&#183;W            > 58 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021357B948F0, 16 bytes long.
 Data: <0&#238;&#183;W            > 30 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021357B94850, 16 bytes long.
 Data: < &#238;&#183;W            > 08 EE B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021357B91080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000021357B95200, 16 bytes long.
 Data: <&#224;&#237;&#183;W            > E0 ED B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021357B7EDE0, 320 bytes long.
 Data: < R&#185;W      &#185;W    > 00 52 B9 57 13 02 00 00 80 10 B9 57 13 02 00 00 
{272} normal block at 0x0000021357B94990, 16 bytes long.
 Data: < [&#185;W            > 80 5B B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021357B95110, 16 bytes long.
 Data: <X[&#185;W            > 58 5B B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021357B90780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021357B95160, 16 bytes long.
 Data: <0[&#185;W            > 30 5B B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021357B90D20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021357B94CB0, 16 bytes long.
 Data: <xZ&#185;W            > 78 5A B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021357B95070, 16 bytes long.
 Data: <PZ&#185;W            > 50 5A B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021357B953E0, 16 bytes long.
 Data: <(Z&#185;W            > 28 5A B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021357B94A80, 16 bytes long.
 Data: < Z&#185;W            > 00 5A B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021357B94A30, 16 bytes long.
 Data: <&#216;Y&#185;W            > D8 59 B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021357B94DF0, 16 bytes long.
 Data: <&#176;Y&#185;W            > B0 59 B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021357B94800, 16 bytes long.
 Data: <&#160;&#194;&#183;W            > A0 C2 B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021357B7C2A0, 40 bytes long.
 Data: < H&#185;W    p&#140;&#147;Y    > 00 48 B9 57 13 02 00 00 70 8C 93 59 13 02 00 00 
{258} normal block at 0x0000021357B947B0, 16 bytes long.
 Data: < Y&#185;W            > 90 59 B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021357B952F0, 16 bytes long.
 Data: <hY&#185;W            > 68 59 B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021357B90E40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021357B946C0, 16 bytes long.
 Data: <@Y&#185;W            > 40 59 B9 57 13 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021357B95940, 992 bytes long.
 Data: <&#192;F&#185;W    @ &#185;W    > C0 46 B9 57 13 02 00 00 40 0E B9 57 13 02 00 00 
{90} normal block at 0x0000021357B90B40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021357B8CC60, 16 bytes long.
 Data: <P&#185;&#183;W            > 50 B9 B7 57 13 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021357B7B950, 40 bytes long.
 Data: <`&#204;&#184;W    @ &#185;W    > 60 CC B8 57 13 02 00 00 40 0B B9 57 13 02 00 00 
{67} normal block at 0x0000021357B8CE90, 16 bytes long.
 Data: < &#234; &#199;&#246;           > 80 EA 0C C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021357B8DB60, 16 bytes long.
 Data: <@&#233; &#199;&#246;           > 40 E9 0C C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021357B8D7A0, 16 bytes long.
 Data: <&#248;W	&#199;&#246;           > F8 57 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021357B8D5C0, 16 bytes long.
 Data: <&#216;W	&#199;&#246;           > D8 57 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021357B8D570, 16 bytes long.
 Data: <P 	&#199;&#246;           > 50 04 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021357B8D110, 16 bytes long.
 Data: <0 	&#199;&#246;           > 30 04 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021357B8CF80, 16 bytes long.
 Data: <&#224; 	&#199;&#246;           > E0 02 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021357B8DB10, 16 bytes long.
 Data: <  	&#199;&#246;           > 10 04 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021357B8D520, 16 bytes long.
 Data: <p 	&#199;&#246;           > 70 04 09 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021357B8CCB0, 16 bytes long.
 Data: < &#192; &#199;&#246;           > 18 C0 07 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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